ChemSpider 2D Image | 2-Chloro-β-phenylbenzeneethanesulfonyl chloride | C14H12Cl2O2S

2-Chloro-β-phenylbenzeneethanesulfonyl chloride

  • Molecular FormulaC14H12Cl2O2S
  • Average mass315.215 Da
  • Monoisotopic mass313.993500 Da
  • ChemSpider ID2532354

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(2-Chlorophenyl)-2-phenylethanesulfonyl chloride [ACD/IUPAC Name]
2-(2-Chlorphenyl)-2-phenylethansulfonylchlorid [German] [ACD/IUPAC Name]
2-Chloro-β-phenylbenzeneethanesulfonyl chloride
885950-96-9 [RN]
Benzeneethanesulfonyl chloride, 2-chloro-β-phenyl- [ACD/Index Name]
Chlorure de 2-(2-chlorophényl)-2-phényléthanesulfonyle [French] [ACD/IUPAC Name]
(2-Chlorobenzhydryl)methanesulfonyl chloride
(2-Chlorobenzhydryl)methanesulphonyl chloride
[885950-96-9] [RN]
2-(2-CHLOROPHENYL)-2-PHENYLETHANE-1-SULFONYL CHLORIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01631949 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 408.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 200.8±27.3 °C
    Index of Refraction: 1.603
    Molar Refractivity: 79.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1175.66
    ACD/KOC (pH 5.5): 5486.63
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1175.66
    ACD/KOC (pH 7.4): 5486.63
    Polar Surface Area: 43 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 230.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-007  (Modified Grain method)
    Subcooled liquid VP: 6.23E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3383
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3167 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.997E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -4.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5978
   Biowin2 (Non-Linear Model)     :   0.2485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2431  (months      )
   Biowin4 (Primary Survey Model) :   3.1640  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1058
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2623
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000831 Pa (6.23E-006 mm Hg)
  Log Koa (Koawin est  ): 10.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00361 
       Octanol/air (Koa) model:  0.00363 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.224 
       Octanol/air (Koa) model:  0.225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6235 E-12 cm3/molecule-sec
      Half-Life =     0.607 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.12E+004
      Log Koc:  4.494 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.331 (BCF = 2142)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3701  hours   (154.2 days)
    Half-Life from Model Lake : 4.052E+004  hours   (1689 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.175           14.6         1000       
   Water     6.8             1.44e+003    1000       
   Soil      59.1            2.88e+003    1000       
   Sediment  33.9            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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